Information card for entry 7131498

Structure parameters

• Formula: C26 H23 I N2 O4 S
• Calculated formula: C26 H23 I N2 O4 S
• SMILES: [I](c1c(/N=N/c2ccccc2)cccc1)c1ccc(OC)cc1.S(=O)(=O)([O-])c1ccc(cc1)C
• Title of publication: <i>ortho</i>-Functionalization of azobenzenes <i>via</i> hypervalent iodine reagents.
• Authors of publication: Di Tommaso, Ester Maria; Walther, Melanie; Staubitz, Anne; Olofsson, Berit
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 34
• Pages of publication: 5047 - 5050
• a: 9.8892 ± 0.0004 Å
• b: 16.7789 ± 0.0011 Å
• c: 14.1591 ± 0.0007 Å
• α: 90°
• β: 98.131 ± 0.002°
• γ: 90°
• Cell volume: 2325.8 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No